2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]acetic acid

• ChemBase编号: 191026
• 分子式: C18H19NO6
• 平均质量: 345.34656
• 单一同位素质量: 345.12123733
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)NCC(=O)O)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c1CCCCc1c(=O)o2)NCC(=O)O
• InChI: InChI=1S/C18H19NO6/c1-10-6-13(24-9-15(20)19-8-16(21)22)17-11-4-2-3-5-12(11)18(23)25-14(17)7-10/h6-7H,2-5,8-9H2,1H3,(H,19,20)(H,21,22)
• InChIKey: GHECFEOEXJPWGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]acetic acid
• IUPAC传统名: [2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]acetic acid

登记号

• PubChem SID: 164246936
• PubChem CID: 905564

理论计算性质

• Acid pKa: 3.021471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81080216
• LogD (pH = 7.4): -1.8398211
• Log P: 1.6321664
• 摩尔折射率: 87.98 cm^3
• 极化性: 33.953457 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds